| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394539 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠A series of potential organocatalyst candidates was investigated by DFT analysis. ⺠The influence of functional groups on the activation energy was investigated. ⺠The significance of Ï stacking and H-bonding in the TS structures is pointed out. ⺠Nitro groups lower the activation barrier of the C-C bond formation.
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Authors
B.I. Károlyi, A. Fábián, Z. Kovács, Sz. Varga, L. Drahos, P. Sohár, A. Csámpai,